8-bromo-7-(2,3-dihydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 85254
• 分子式: C10H13BrN4O4
• 平均质量: 333.13862
• 单一同位素质量: 332.01201692
• SMILES: n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CC(O)CO
• Canonical SMILES: OCC(Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C)O
• InChI: InChI=1S/C10H13BrN4O4/c1-13-7-6(8(18)14(2)10(13)19)15(9(11)12-7)3-5(17)4-16/h5,16-17H,3-4H2,1-2H3
• InChIKey: JYPDPXFFZDJFKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-bromo-7-(2,3-dihydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-bromo-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
• 别名: 8-bromo-7-(2,3-dihydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-2,6-purinedione

登记号

• MDL号: MFCD01313087
• PubChem SID: 162072370
• PubChem CID: 619806

理论计算性质

• Acid pKa: 13.902243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8020154
• LogD (pH = 7.4): -0.80201554
• Log P: -0.8020154
• 摩尔折射率: 69.7108 cm^3
• 极化性: 26.036064 Å^3
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true